[3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol

C28H40N2O4Si — CID 58107206

About [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol

[3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol (PubChem CID 58107206) has the molecular formula C28H40N2O4Si and a molecular weight of 496.72 g/mol. Its IUPAC name is [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol.

Molecular Properties

• Compound Name: [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol
• PubChem CID: 58107206
• Molecular Formula: C28H40N2O4Si
• Molecular Weight: 496.72 g/mol
• Exact Mass: 496.28
• IUPAC Name: [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol
• SMILES: CO[Si](CO)(CO)CCCc1ccc2c(c1)C(C)(C)C1(C=Cc3ccc(N(C)C)cc3)OCCN21
• InChI: InChI=1S/C28H40N2O4Si/c1-27(2)25-19-23(7-6-18-35(20-31,21-32)33-5)10-13-26(25)30-16-17-34-28(27,30)15-14-22-8-11-24(12-9-22)29(3)4/h8-15,19,31-32H,6-7,16-18,20-21H2,1-5H3
• InChIKey: LXDSBFOPWBDYQU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.72
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol?

The IUPAC name of [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol (CID 58107206) is [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol.

What is the SMILES notation for [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol?

The canonical SMILES for [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol is CO[Si](CO)(CO)CCCc1ccc2c(c1)C(C)(C)C1(C=Cc3ccc(N(C)C)cc3)OCCN21.

What is the InChIKey of [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol?

The InChIKey is LXDSBFOPWBDYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4Si/c1-27(2)25-19-23(7-6-18-35(20-31,21-32)33-5)10-13-26(25)30-16-17-34-28(27,30)15-14-22-8-11-24(12-9-22)29(3)4/h8-15,19,31-32H,6-7,16-18,20-21H2,1-5H3.

What are the key properties of [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol?

[3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol has a molecular weight of 496.72 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol is sourced from PubChem (CID 58107206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).